methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate

C14H12BrN3O2 — CID 66778193

IUPACmethyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2ccc(Br)cc2)nc1C(=O)OC
InChIInChI=1S/C14H12BrN3O2/c1-3-10-11(14(19)20-2)17-13(18-12(10)16)8-4-6-9(15)7-5-8/h3-7H,1H2,2H3,(H2,16,17,18)
InChIKeyVTWSXZNCMSIBHF-UHFFFAOYSA-N
MW334.17 g/mol
LogP2.92
Rot. Bonds3

About methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate

methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate (PubChem CID 66778193) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate
PubChem CID66778193
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Namemethyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2ccc(Br)cc2)nc1C(=O)OC
InChIInChI=1S/C14H12BrN3O2/c1-3-10-11(14(19)20-2)17-13(18-12(10)16)8-4-6-9(15)7-5-8/h3-7H,1H2,2H3,(H2,16,17,18)
InChIKeyVTWSXZNCMSIBHF-UHFFFAOYSA-N
XLogP2.92
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate (CID 66778193) is methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate is C=Cc1c(N)nc(-c2ccc(Br)cc2)nc1C(=O)OC.
What is the InChIKey of methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate?
The InChIKey is VTWSXZNCMSIBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-3-10-11(14(19)20-2)17-13(18-12(10)16)8-4-6-9(15)7-5-8/h3-7H,1H2,2H3,(H2,16,17,18).
What are the key properties of methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate?
methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate has a molecular weight of 334.17 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-(4-bromophenyl)-5-ethenylpyrimidine-4-carboxylate is sourced from PubChem (CID 66778193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).